#------------------------------------------------------------------------------ #$Date: 2016-03-21 04:07:13 +0000 (Mon, 21 Mar 2016) $ #$Revision: 178491 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060258.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060258 _journal_name_full Organometallics _journal_paper_doi 10.1021/om034268l _journal_year 2004 _chemical_formula_sum 'C46 H90 B20 Li N2 Nd O6 P2' _chemical_formula_weight 1196.52 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 103.274(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.167(3) _cell_length_b 18.183(3) _cell_length_c 21.270(4) _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 6839(2) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1420 _diffrn_reflns_av_sigmaI/netI 0.1646 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 28944 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.49 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.847 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7542 _exptl_absorpt_correction_type SADABS _exptl_absorpt_process_details ? _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.162 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2484 _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.53 _exptl_crystal_size_min 0.40 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 703 _refine_ls_number_reflns 8946 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 0.935 _refine_ls_R_factor_all 0.1545 _refine_ls_R_factor_gt 0.0800 _refine_ls_shift/su_max 0.076 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2096 _refine_ls_wR_factor_ref 0.2480 _reflns_number_gt 4234 _reflns_number_total 8946 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P2(1)/n _cod_database_code 4060258 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.37372(2) 0.209319(19) 0.491503(17) 0.05528(10) Uani 1 1 d . . . P1 P 0.27925(11) 0.08972(10) 0.60870(9) 0.0669(6) Uani 1 1 d . . . P2 P 0.42586(11) 0.31100(10) 0.34510(9) 0.0658(6) Uani 1 1 d . . . C13 C 0.4397(5) 0.0748(3) 0.5075(4) 0.096(3) Uani 1 1 d . . . H13A H 0.4917 0.0655 0.5039 0.115 Uiso 1 1 calc R . . C18 C 0.3159(4) 0.0612(3) 0.4903(3) 0.060(2) Uani 1 1 d . . . N2 N 0.4546(3) 0.3975(3) 0.3279(3) 0.078(2) Uani 1 1 d . . . C31 C 0.4571(3) 0.2957(4) 0.4312(3) 0.062(2) Uani 1 1 d . . . C32 C 0.4459(3) 0.3388(3) 0.4866(3) 0.055(2) Uani 1 1 d . . . H32A H 0.4221 0.3874 0.4839 0.067 Uiso 1 1 calc R . . C1 C 0.2869(4) 0.1909(4) 0.6316(3) 0.067(2) Uani 1 1 d . . . C38 C 0.5118(4) 0.2404(3) 0.4551(3) 0.061(2) Uani 1 1 d . . . C34 C 0.5859(4) 0.1964(4) 0.5607(4) 0.089(3) Uani 1 1 d . . . H34A H 0.5991 0.1987 0.6056 0.107 Uiso 1 1 calc R . . C33 C 0.4885(4) 0.3067(3) 0.5431(3) 0.068(2) Uani 1 1 d . . . H33A H 0.4975 0.3284 0.5864 0.082 Uiso 1 1 calc R . . C11 C 0.3413(3) 0.0838(3) 0.5551(3) 0.0520(19) Uani 1 1 d . . . C12 C 0.4197(4) 0.0885(3) 0.5659(3) 0.062(2) Uani 1 1 d . . . H12A H 0.4547 0.0889 0.6085 0.075 Uiso 1 1 calc R . . C22 C 0.2826(4) 0.2775(3) 0.3948(3) 0.061(2) Uani 1 1 d . . . N1 N 0.3178(4) 0.0412(3) 0.6755(3) 0.093(2) Uani 1 1 d . . . C2 C 0.3393(4) 0.2495(4) 0.5979(3) 0.071(2) Uani 1 1 d . . . C21 C 0.3210(4) 0.3166(4) 0.3365(3) 0.064(2) Uani 1 1 d . . . C39 C 0.5302(4) 0.2457(4) 0.5247(4) 0.078(3) Uani 1 1 d . . . O4 O 0.3670(3) 0.0569(3) 0.0008(3) 0.163(3) Uani 1 1 d D . . C37 C 0.5488(4) 0.1851(4) 0.4257(3) 0.075(2) Uani 1 1 d . . . H37A H 0.5364 0.1787 0.3811 0.090 Uiso 1 1 calc R . . B3 B 0.2463(6) 0.2423(5) 0.5694(4) 0.089(3) Uani 1 1 d . . . H3 H 0.2227 0.2200 0.5208 0.107 Uiso 1 1 calc R . . O2 O 0.2781(3) 0.1469(4) 0.0858(3) 0.178(3) Uani 1 1 d D . . C19 C 0.3760(4) 0.0588(3) 0.4584(3) 0.067(2) Uani 1 1 d . . . C26 C 0.5015(5) 0.3986(5) 0.2802(3) 0.109(3) Uani 1 1 d . . . H26A H 0.5228 0.4482 0.2815 0.131 Uiso 1 1 calc R . . C23 C 0.4571(5) 0.4608(4) 0.3724(4) 0.090(3) Uani 1 1 d . . . H23A H 0.4235 0.4491 0.4011 0.108 Uiso 1 1 calc R . . C36 C 0.6028(4) 0.1417(4) 0.4638(4) 0.089(3) Uani 1 1 d . . . H36A H 0.6289 0.1081 0.4441 0.107 Uiso 1 1 calc R . . O3 O 0.2755(3) 0.1715(3) -0.0603(4) 0.192(4) Uani 1 1 d D . . C35 C 0.6194(4) 0.1460(4) 0.5288(4) 0.100(3) Uani 1 1 d . . . H35A H 0.6547 0.1136 0.5526 0.120 Uiso 1 1 calc R . . B12 B 0.2780(6) 0.3660(5) 0.6543(4) 0.108(4) Uani 1 1 d . . . H12 H 0.2739 0.4254 0.6625 0.130 Uiso 1 1 calc R . . B25 B 0.2688(5) 0.2961(5) 0.2613(4) 0.082(3) Uani 1 1 d . . . H25 H 0.2926 0.2885 0.2186 0.099 Uiso 1 1 calc R . . O1 O 0.4265(3) 0.1456(4) 0.1213(3) 0.187(4) Uani 1 1 d D . . B4 B 0.2014(5) 0.2263(5) 0.6364(4) 0.083(3) Uani 1 1 d . . . H4 H 0.1487 0.1949 0.6323 0.100 Uiso 1 1 calc R . . C28 C 0.5678(5) 0.3459(6) 0.2890(5) 0.140(4) Uani 1 1 d . . . H28A H 0.6005 0.3531 0.3308 0.210 Uiso 1 1 calc R . . H28B H 0.5953 0.3549 0.2562 0.210 Uiso 1 1 calc R . . H28C H 0.5494 0.2962 0.2853 0.210 Uiso 1 1 calc R . . O5 O 0.4531(4) 0.2056(4) -0.0188(3) 0.193(4) Uani 1 1 d D . . C17 C 0.2456(5) 0.0451(4) 0.4527(3) 0.085(3) Uani 1 1 d . . . H17A H 0.2034 0.0483 0.4704 0.102 Uiso 1 1 calc R . . C8 C 0.2398(6) -0.0715(4) 0.6426(4) 0.153(4) Uani 1 1 d . . . H8A H 0.2838 -0.0940 0.6330 0.229 Uiso 1 1 calc R . . H8B H 0.2100 -0.0492 0.6042 0.229 Uiso 1 1 calc R . . H8C H 0.2102 -0.1082 0.6580 0.229 Uiso 1 1 calc R . . C6 C 0.2635(5) -0.0143(5) 0.6930(4) 0.132(3) Uani 1 1 d . . . H6A H 0.2920 -0.0402 0.7313 0.158 Uiso 1 1 calc R . . B5 B 0.2789(6) 0.2198(5) 0.7047(4) 0.091(3) Uani 1 1 d . . . H5 H 0.2771 0.1837 0.7459 0.109 Uiso 1 1 calc R . . C25 C 0.5336(5) 0.4733(4) 0.4137(4) 0.110(4) Uani 1 1 d . . . H25A H 0.5503 0.4297 0.4383 0.166 Uiso 1 1 calc R . . H25B H 0.5319 0.5136 0.4426 0.166 Uiso 1 1 calc R . . H25C H 0.5681 0.4848 0.3871 0.166 Uiso 1 1 calc R . . C16 C 0.2368(6) 0.0239(4) 0.3885(4) 0.120(4) Uani 1 1 d . . . H16A H 0.1895 0.0120 0.3632 0.144 Uiso 1 1 calc R . . C49 C 0.4870(6) 0.1743(7) -0.0598(5) 0.234(7) Uani 1 1 d D . . H49A H 0.5249 0.2069 -0.0687 0.351 Uiso 1 1 calc R . . H49B H 0.4506 0.1637 -0.0991 0.351 Uiso 1 1 calc R . . H49C H 0.5104 0.1295 -0.0415 0.351 Uiso 1 1 calc R . . B26 B 0.2837(5) 0.2313(5) 0.3243(4) 0.086(3) Uani 1 1 d . . . H26 H 0.3179 0.1815 0.3233 0.103 Uiso 1 1 calc R . . B24 B 0.2626(5) 0.3819(5) 0.2963(4) 0.081(3) Uani 1 1 d . . . H24 H 0.2829 0.4314 0.2758 0.098 Uiso 1 1 calc R . . C5 C 0.4330(5) -0.0298(5) 0.6963(4) 0.137(4) Uani 1 1 d . . . H5A H 0.4260 -0.0357 0.6505 0.205 Uiso 1 1 calc R . . H5B H 0.4097 -0.0702 0.7134 0.205 Uiso 1 1 calc R . . H5C H 0.4861 -0.0288 0.7162 0.205 Uiso 1 1 calc R . . B23 B 0.2747(5) 0.3713(5) 0.3792(4) 0.071(3) Uani 1 1 d . . . H23 H 0.3034 0.4126 0.4141 0.086 Uiso 1 1 calc R . . C7 C 0.1962(5) 0.0251(5) 0.7145(4) 0.135(4) Uani 1 1 d . . . H7A H 0.2160 0.0596 0.7484 0.202 Uiso 1 1 calc R . . H7B H 0.1659 -0.0109 0.7300 0.202 Uiso 1 1 calc R . . H7C H 0.1656 0.0507 0.6783 0.202 Uiso 1 1 calc R . . C14 C 0.3684(5) 0.0368(4) 0.3939(4) 0.097(3) Uani 1 1 d . . . H14A H 0.4101 0.0342 0.3755 0.117 Uiso 1 1 calc R . . C3 C 0.3970(5) 0.0414(5) 0.7103(4) 0.117(3) Uani 1 1 d . . . H3A H 0.4220 0.0812 0.6921 0.140 Uiso 1 1 calc R . . B8 B 0.1996(6) 0.3164(5) 0.6024(4) 0.091(4) Uani 1 1 d . . . H8 H 0.1470 0.3429 0.5764 0.109 Uiso 1 1 calc R . . C27 C 0.4482(5) 0.3901(6) 0.2136(4) 0.142(4) Uani 1 1 d . . . H27A H 0.4074 0.4247 0.2093 0.213 Uiso 1 1 calc R . . H27B H 0.4282 0.3410 0.2090 0.213 Uiso 1 1 calc R . . H27C H 0.4755 0.3993 0.1808 0.213 Uiso 1 1 calc R . . B28 B 0.1843(5) 0.3862(5) 0.3305(4) 0.081(3) Uani 1 1 d . . . H28 H 0.1537 0.4377 0.3341 0.098 Uiso 1 1 calc R . . B6 B 0.3639(5) 0.2328(4) 0.6771(4) 0.073(3) Uani 1 1 d . . . H6 H 0.4167 0.2040 0.6995 0.087 Uiso 1 1 calc R . . B27 B 0.1957(5) 0.3169(5) 0.3896(4) 0.072(3) Uani 1 1 d . . . H27 H 0.1706 0.3226 0.4317 0.087 Uiso 1 1 calc R . . C24 C 0.4257(5) 0.5301(5) 0.3345(5) 0.135(4) Uani 1 1 d . . . H24A H 0.3755 0.5206 0.3095 0.203 Uiso 1 1 calc R . . H24B H 0.4577 0.5435 0.3061 0.203 Uiso 1 1 calc R . . H24C H 0.4243 0.5697 0.3640 0.203 Uiso 1 1 calc R . . B7 B 0.2919(6) 0.3266(5) 0.5811(4) 0.097(4) Uani 1 1 d . . . H7 H 0.2973 0.3616 0.5402 0.116 Uiso 1 1 calc R . . B32 B 0.1383(6) 0.2989(6) 0.3144(5) 0.098(4) Uani 1 1 d . . . H32 H 0.0765 0.2931 0.3060 0.117 Uiso 1 1 calc R . . C15 C 0.3037(6) 0.0211(5) 0.3625(4) 0.121(4) Uani 1 1 d . . . H15A H 0.2979 0.0067 0.3197 0.146 Uiso 1 1 calc R . . B11 B 0.3642(5) 0.3224(5) 0.6473(4) 0.080(3) Uani 1 1 d . . . H11 H 0.4165 0.3542 0.6510 0.096 Uiso 1 1 calc R . . B10 B 0.3263(6) 0.3052(5) 0.7148(4) 0.093(4) Uani 1 1 d . . . H10 H 0.3549 0.3253 0.7630 0.112 Uiso 1 1 calc R . . B30 B 0.1923(6) 0.2442(6) 0.2740(5) 0.101(4) Uani 1 1 d . . . H30 H 0.1658 0.2016 0.2395 0.121 Uiso 1 1 calc R . . B31 B 0.2024(5) 0.2336(5) 0.3574(5) 0.090(4) Uani 1 1 d . . . H31 H 0.1826 0.1841 0.3783 0.108 Uiso 1 1 calc R . . B29 B 0.1793(5) 0.3392(6) 0.2565(5) 0.094(4) Uani 1 1 d . . . H29 H 0.1443 0.3598 0.2107 0.113 Uiso 1 1 calc R . . B9 B 0.2232(6) 0.3011(6) 0.6895(5) 0.103(4) Uani 1 1 d . . . H9 H 0.1852 0.3183 0.7203 0.124 Uiso 1 1 calc R . . C4 C 0.4089(6) 0.0563(6) 0.7823(4) 0.193(5) Uani 1 1 d . . . H4A H 0.3860 0.1024 0.7888 0.289 Uiso 1 1 calc R . . H4B H 0.4621 0.0583 0.8016 0.289 Uiso 1 1 calc R . . H4C H 0.3862 0.0176 0.8020 0.289 Uiso 1 1 calc R . . C43 C 0.2900(6) 0.1030(7) 0.1529(5) 0.786(16) Uani 1 1 d D . . H43A H 0.2560 0.1171 0.1799 0.944 Uiso 1 1 calc R . . H43B H 0.2936 0.0500 0.1492 0.944 Uiso 1 1 calc R . . C42 C 0.3677(5) 0.1445(7) 0.1677(4) 0.418(9) Uani 1 1 d D . . H42A H 0.3957 0.1260 0.2091 0.502 Uiso 1 1 calc R . . H42B H 0.3562 0.1956 0.1746 0.502 Uiso 1 1 calc R . . C48 C 0.3939(12) 0.0097(6) 0.0470(6) 0.481(13) Uani 1 1 d D . . H48A H 0.4385 0.0297 0.0750 0.722 Uiso 1 1 calc R . . H48B H 0.4064 -0.0354 0.0285 0.722 Uiso 1 1 calc R . . H48C H 0.3565 0.0004 0.0714 0.722 Uiso 1 1 calc R . . C44 C 0.2051(5) 0.1343(8) 0.0642(7) 0.245(8) Uani 1 1 d D . . H44A H 0.1822 0.1267 0.1001 0.368 Uiso 1 1 calc R . . H44B H 0.1981 0.0913 0.0373 0.368 Uiso 1 1 calc R . . H44C H 0.1819 0.1758 0.0395 0.368 Uiso 1 1 calc R . . Li1 Li 0.3587(8) 0.1692(8) 0.0296(8) 0.101(5) Uani 1 1 d . . . C45 C 0.2144(6) 0.2094(8) -0.0731(11) 0.636(13) Uani 1 1 d D . . H45A H 0.1787 0.1868 -0.1081 0.955 Uiso 1 1 calc R . . H45B H 0.2254 0.2583 -0.0851 0.955 Uiso 1 1 calc R . . H45C H 0.1934 0.2113 -0.0356 0.955 Uiso 1 1 calc R . . C41 C 0.4935(5) 0.1727(9) 0.1440(7) 0.278(10) Uani 1 1 d D . . H41A H 0.5136 0.1535 0.1865 0.416 Uiso 1 1 calc R . . H41B H 0.4903 0.2253 0.1460 0.416 Uiso 1 1 calc R . . H41C H 0.5262 0.1594 0.1162 0.416 Uiso 1 1 calc R . . C51 C 0.4435(5) 0.3015(6) 0.0184(4) 0.352(8) Uani 1 1 d D . . H51A H 0.4541 0.3538 0.0215 0.423 Uiso 1 1 calc R . . H51B H 0.4878 0.2729 0.0382 0.423 Uiso 1 1 calc R . . O6 O 0.3674(3) 0.2779(3) 0.0412(4) 0.170(3) Uani 1 1 d D . . C52 C 0.3197(5) 0.3215(5) 0.0593(5) 0.177(6) Uani 1 1 d D . . H52A H 0.3370 0.3713 0.0592 0.266 Uiso 1 1 calc R . . H52B H 0.3156 0.3084 0.1022 0.266 Uiso 1 1 calc R . . H52C H 0.2711 0.3169 0.0301 0.266 Uiso 1 1 calc R . . C50 C 0.4027(10) 0.2749(6) -0.0510(6) 1.05(2) Uani 1 1 d D . . H50A H 0.4184 0.2987 -0.0866 1.256 Uiso 1 1 calc R . . H50B H 0.3483 0.2688 -0.0588 1.256 Uiso 1 1 calc R . . C47 C 0.2764(5) 0.0450(9) -0.0183(6) 1.20(4) Uani 1 1 d D . . H47A H 0.2603 -0.0059 -0.0241 1.439 Uiso 1 1 calc R . . H47B H 0.2489 0.0717 0.0086 1.439 Uiso 1 1 calc R . . C46 C 0.2825(11) 0.0863(5) -0.0826(5) 0.649(11) Uani 1 1 d D . . H46A H 0.2415 0.0729 -0.1187 0.779 Uiso 1 1 calc R . . H46B H 0.3305 0.0769 -0.0937 0.779 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nd1 0.0744(2) 0.03262(17) 0.06382(19) -0.0010(2) 0.02613(16) -0.0022(2) P1 0.0911(12) 0.0434(10) 0.0768(11) 0.0084(9) 0.0408(9) 0.0050(10) P2 0.0847(12) 0.0472(11) 0.0693(11) -0.0008(9) 0.0257(10) -0.0111(10) C13 0.132(6) 0.028(4) 0.144(6) 0.007(4) 0.066(5) 0.033(4) C18 0.086(4) 0.026(3) 0.077(4) -0.006(3) 0.035(3) -0.009(3) N2 0.104(4) 0.060(4) 0.076(3) 0.018(3) 0.032(3) -0.026(3) C31 0.054(4) 0.049(4) 0.076(4) 0.011(4) 0.004(3) -0.014(3) C32 0.076(4) 0.028(3) 0.064(4) -0.006(3) 0.021(3) -0.003(3) C1 0.093(5) 0.051(4) 0.065(4) 0.002(3) 0.034(3) 0.017(4) C38 0.080(4) 0.042(4) 0.066(4) 0.004(3) 0.030(3) -0.015(3) C34 0.091(5) 0.079(5) 0.084(5) 0.033(4) -0.008(4) -0.019(5) C33 0.087(4) 0.038(4) 0.081(4) -0.011(3) 0.022(4) -0.025(3) C11 0.059(4) 0.037(3) 0.063(4) -0.004(3) 0.021(3) 0.008(3) C12 0.095(5) 0.029(3) 0.069(4) 0.010(3) 0.032(4) 0.015(3) C22 0.075(4) 0.046(4) 0.068(4) 0.007(3) 0.027(3) 0.001(3) N1 0.146(5) 0.067(4) 0.077(4) 0.016(3) 0.046(4) 0.026(4) C2 0.087(5) 0.043(4) 0.086(5) -0.004(4) 0.027(4) 0.010(4) C21 0.075(4) 0.054(4) 0.063(4) 0.009(3) 0.013(4) -0.011(4) C39 0.080(5) 0.058(4) 0.095(5) 0.011(4) 0.018(4) -0.010(4) O4 0.227(7) 0.074(4) 0.213(6) 0.018(4) 0.101(5) 0.015(5) C37 0.090(4) 0.053(4) 0.102(4) -0.002(4) 0.062(4) -0.006(4) B3 0.161(8) 0.052(5) 0.064(5) -0.002(4) 0.046(5) 0.046(5) O2 0.117(4) 0.155(7) 0.291(8) -0.008(6) 0.107(5) -0.009(5) C19 0.098(5) 0.042(4) 0.066(4) -0.011(3) 0.033(4) -0.013(4) C26 0.180(7) 0.087(5) 0.065(4) 0.014(4) 0.038(5) -0.060(5) C23 0.133(6) 0.038(4) 0.102(5) 0.005(4) 0.036(5) -0.014(4) C36 0.085(5) 0.066(5) 0.124(6) 0.010(5) 0.041(4) 0.001(4) O3 0.122(5) 0.227(8) 0.221(7) -0.101(6) 0.027(5) -0.010(6) C35 0.081(5) 0.055(5) 0.163(8) 0.028(5) 0.025(5) 0.002(4) B12 0.181(8) 0.056(6) 0.109(6) -0.003(5) 0.076(6) 0.046(6) B25 0.101(6) 0.079(6) 0.062(5) -0.012(5) 0.007(5) -0.024(6) O1 0.153(6) 0.169(7) 0.210(8) 0.004(7) -0.014(6) 0.029(6) B4 0.091(6) 0.072(6) 0.093(6) 0.004(5) 0.037(5) 0.031(5) C28 0.137(7) 0.115(8) 0.194(8) 0.007(7) 0.093(6) -0.011(7) O5 0.182(6) 0.163(7) 0.273(7) 0.029(6) 0.130(5) 0.017(6) C17 0.114(6) 0.053(4) 0.083(5) -0.017(4) 0.012(5) -0.018(4) C8 0.275(9) 0.048(5) 0.186(7) -0.018(5) 0.156(6) -0.040(6) C6 0.213(8) 0.082(6) 0.135(6) 0.056(5) 0.112(5) 0.037(6) B5 0.143(7) 0.072(6) 0.075(5) -0.005(5) 0.059(5) 0.005(6) C25 0.154(7) 0.051(5) 0.117(7) -0.007(5) 0.013(6) -0.047(5) C16 0.177(8) 0.041(4) 0.119(7) 0.008(5) -0.014(7) -0.042(5) C49 0.317(15) 0.187(14) 0.248(12) -0.039(11) 0.167(10) 0.003(13) B26 0.107(7) 0.044(5) 0.108(7) -0.009(5) 0.028(6) -0.027(5) B24 0.107(7) 0.066(6) 0.065(5) 0.015(5) 0.006(5) -0.007(5) C5 0.190(8) 0.090(6) 0.144(7) 0.025(6) 0.066(6) 0.067(6) B23 0.096(6) 0.046(5) 0.074(5) 0.003(4) 0.023(5) 0.003(5) C7 0.208(8) 0.085(6) 0.149(6) 0.019(5) 0.119(5) 0.006(6) C14 0.159(7) 0.050(5) 0.094(5) -0.006(4) 0.053(5) -0.009(5) C3 0.165(7) 0.115(7) 0.067(5) 0.020(5) 0.022(5) 0.079(6) B8 0.136(8) 0.045(5) 0.097(6) 0.006(5) 0.037(6) 0.031(5) C27 0.173(8) 0.163(9) 0.103(6) 0.051(6) 0.061(6) -0.017(8) B28 0.102(7) 0.056(6) 0.081(6) 0.002(5) 0.011(5) -0.002(5) B6 0.093(6) 0.056(5) 0.072(5) -0.018(4) 0.024(5) 0.019(5) B27 0.074(5) 0.075(6) 0.070(5) 0.005(5) 0.020(4) 0.006(5) C24 0.158(8) 0.073(6) 0.170(9) 0.014(6) 0.029(7) -0.025(6) B7 0.174(9) 0.041(5) 0.094(6) -0.006(5) 0.067(6) 0.005(6) B32 0.080(6) 0.095(8) 0.112(7) -0.002(7) 0.011(6) 0.000(6) C15 0.213(10) 0.066(6) 0.081(6) -0.009(5) 0.025(6) -0.041(7) B11 0.111(7) 0.062(5) 0.076(5) -0.021(5) 0.039(5) -0.009(5) B10 0.145(8) 0.070(6) 0.070(5) -0.021(5) 0.033(5) 0.006(6) B30 0.094(7) 0.091(7) 0.115(8) -0.027(6) 0.021(6) -0.026(6) B31 0.077(6) 0.070(6) 0.129(8) 0.012(6) 0.034(5) -0.021(5) B29 0.097(7) 0.104(8) 0.075(6) 0.012(6) 0.005(6) 0.007(6) B9 0.126(7) 0.083(7) 0.118(7) -0.010(6) 0.065(5) 0.031(6) C4 0.270(10) 0.231(11) 0.079(6) 0.026(7) 0.045(7) 0.165(8) C43 1.70(4) 0.24(2) 0.75(2) 0.230(17) 0.98(2) 0.34(3) C42 1.02(3) 0.164(11) 0.184(7) 0.090(7) 0.369(10) 0.233(15) C48 0.96(3) 0.192(13) 0.435(17) 0.197(12) 0.447(19) 0.251(19) C44 0.243(13) 0.178(15) 0.352(17) 0.038(13) 0.144(12) -0.010(12) Li1 0.079(9) 0.084(9) 0.135(11) -0.022(9) 0.017(9) 0.012(8) C45 0.54(2) 0.465(18) 0.64(3) -0.411(16) -0.405(19) 0.390(15) C41 0.178(13) 0.40(2) 0.245(16) -0.064(17) 0.019(12) 0.062(15) C51 0.437(13) 0.236(9) 0.316(19) 0.088(10) -0.053(14) -0.294(8) O6 0.210(6) 0.086(5) 0.245(7) 0.001(5) 0.119(5) 0.011(5) C52 0.207(12) 0.099(8) 0.185(11) -0.020(8) -0.037(10) 0.002(9) C50 1.20(6) 0.83(2) 0.94(3) 0.739(17) -0.10(4) -0.556 C47 1.41(5) 0.252(14) 1.45(10) 0.04(3) -0.69(6) -0.505 C46 0.65(2) 0.90(2) 0.545(12) -0.656(11) 0.443(13) -0.526